Crystallography Open Database

Information card for entry 4079521

Preview

Coordinates	4079521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.5 H41 B Cl2 F24 Ir N5
Calculated formula	C55.5 H41 B Cl2 F23.97 Ir N5
Title of publication	Catalyzed Tandem C‒N/C‒C Bond Formation for the Synthesis of Tricyclic Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
Authors of publication	Wong, Chin Min; Vuong, Khuong Q.; Gatus, Mark R. D.; Hua, Carol; Bhadbhade, Mohan; Messerle, Barbara A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	21
Pages of publication	7500
a	12.5013 ± 0.0014 Å
b	16.375 ± 0.0008 Å
c	16.937 ± 0.0008 Å
α	117.541 ± 0.002°
β	96.775 ± 0.002°
γ	101.575 ± 0.002°
Cell volume	2921.8 ± 0.4 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4079521.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079521.cif
72465	2013-01-21	cif/ Adding structures of 4079518, 4079519, 4079520, 4079521, 4079522, 4079523, 4079524, 4079525, 4079526, 4079527 via cif-deposit CGI script.	4079521.cif